chempirical

Benzo(b)thiophene-3-carboxylic acid

C9H6O2SCAS 5381-25-9178.20 g/mol

Open in Covalent MOL file
SOHO
Carboxylic acid

Properties

Molecular formula
C9H6O2S
Molar mass
178.20 g/mol
Exact mass
178.0089 Da
logP
2.60Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5381-25-9
SMILES
C1=CC=C2C(=C1)C(=CS2)C(=O)O
InChIKey
DRBLTQNCQJXSNU-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)

Weigh it out

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Names and synonyms

1 names
  • 1-Benzothiophene-3-carboxylic acid

Work with Benzo(b)thiophene-3-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Bromo-1-benzothiophene-3-carboxylic acid7312-24-561 % similar 3-Acetylbenzothiophene26168-40-159 % similar 1,4-Naphthalenedicarboxylic acid605-70-957 % similar Phthalic acid88-99-352 % similar Benzo[b]thiophene-3-acetic acid1131-09-550 % similar 1-Naphthoic acid86-55-550 % similar 4-Quinolinecarboxylic acid486-74-849 % similar Diphenic acid482-05-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzo[b]thiophene-2-carboxylic acid6314-28-9

Elsewhere

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